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Receptor
PDB id Resolution Class Description Source Keywords
2UXI 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PHLORETIN IN COMPLEX WITH TTGR PSEUDOMONAS PUTIDA TRANSCRIPTION DNA-BINDING TETR FAMILY
Ref.: CRYSTAL STRUCTURES OF MULTIDRUG BINDING PROTEIN TTG COMPLEX WITH ANTIBIOTICS AND PLANT ANTIMICROBIALS. J.MOL.BIOL. V. 369 829 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G50 A:1211;
B:1211;
B:1212;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 0.05 uM
274.269 C15 H14 O5 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2UXI 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PHLORETIN IN COMPLEX WITH TTGR PSEUDOMONAS PUTIDA TRANSCRIPTION DNA-BINDING TETR FAMILY
Ref.: CRYSTAL STRUCTURES OF MULTIDRUG BINDING PROTEIN TTG COMPLEX WITH ANTIBIOTICS AND PLANT ANTIMICROBIALS. J.MOL.BIOL. V. 369 829 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 2UXH - QUE C15 H10 O7 c1cc(c(cc1....
2 2UXU Kd = 18 uM NAR C15 H12 O5 c1cc(ccc1[....
3 2UXI Kd = 0.05 uM G50 C15 H14 O5 c1cc(ccc1C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2UXH - QUE C15 H10 O7 c1cc(c(cc1....
2 2UXU Kd = 18 uM NAR C15 H12 O5 c1cc(ccc1[....
3 2UXI Kd = 0.05 uM G50 C15 H14 O5 c1cc(ccc1C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2UXH - QUE C15 H10 O7 c1cc(c(cc1....
2 2UXU Kd = 18 uM NAR C15 H12 O5 c1cc(ccc1[....
3 2UXI Kd = 0.05 uM G50 C15 H14 O5 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G50; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 G50 1 1
2 HPP 0.477273 0.62069
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2UXI; Ligand: G50; Similar sites found with APoc: 228
This union binding pocket(no: 1) in the query (biounit: 2uxi.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5TVI MYR None
2 4UCC ZKW None
3 5XNA SHV None
4 6ESN BWE None
5 5NTW 98N None
6 5TVI O8N None
7 5CSD ACD None
8 5JNN 6LM None
9 5NTP 98E None
10 2VWA PTY None
11 1DTL BEP None
12 2FR6 URI None
13 5IDB BMA None
14 5IDB MAN None
15 3G5K BB2 None
16 6BR8 6OU None
17 5IXK 6EW None
18 2FR6 CTN None
19 3AI3 SOE 0.952381
20 4O4Z N2O 1.2987
21 4I90 CHT 1.42857
22 2Z9I GLY ALA THR VAL 1.42857
23 2XXP DSL 1.42857
24 2YNE NHW 1.42857
25 2YNE YNE 1.42857
26 5O42 NAD 1.90476
27 5O42 BGC 1.90476
28 5O42 9JW 1.90476
29 3CH6 NAP 1.90476
30 3CH6 311 1.90476
31 4U0S ADP 1.90476
32 4X6F 3XU 1.90476
33 3KO0 TFP 1.9802
34 5U9J GER 2.36686
35 2Q4X HMH 2.38095
36 3LN0 52B 2.38095
37 2HFK E4H 2.38095
38 5UXM TRP 2.38095
39 3GXO MQA 2.38095
40 4J24 EST 2.38095
41 3S0E EOL 2.52101
42 1MT1 AG2 2.65487
43 5N18 8HZ 2.75229
44 2W3L DRO 2.77778
45 4UBS DIF 2.85714
46 3G9E RO7 2.85714
47 5LXB 7A9 2.85714
48 5Z3I ADE 2.85714
49 3X01 AMP 2.85714
50 3IPQ 965 2.85714
51 1SR7 MOF 2.85714
52 4N6H EJ4 2.85714
53 4ARE FLC 2.85714
54 3ZCB ATP 3.0303
55 2GBB CIT 3.20513
56 5N26 CPT 3.2967
57 1SZ2 BGC 3.31325
58 1ZED PNP 3.33333
59 5NM7 GLY 3.33333
60 5IM3 DTP 3.33333
61 4OHU NAD 3.33333
62 4OHU 2TK 3.33333
63 4E2J MOF 3.33333
64 1YHM AHD 3.33333
65 4PLT NAI 3.33333
66 2VHW NAI 3.33333
67 1W3R PYR 3.33333
68 1U25 IHS 3.33333
69 2BCG GER 3.39806
70 3DTU DXC 3.43511
71 4AIG FLX 3.48259
72 4V1F BQ1 3.48837
73 6H8S FSZ 3.80952
74 1SGJ OAA 3.80952
75 4MRP GSH 3.80952
76 2QS8 MET 3.80952
77 1PU7 39A 3.80952
78 2HFP NSI 3.80952
79 4XNV BUR 3.80952
80 5LIA 6XN 3.80952
81 3JRS A8S 3.84615
82 5WRE 7TL 3.87097
83 4MGA 27L 4.28571
84 4KIB 56D 4.28571
85 2QES ADE 4.28571
86 4Q9M FPP 4.28571
87 3LOO B4P 4.28571
88 2J8C U10 4.28571
89 2J8C SPO 4.28571
90 5KD8 TNR 4.28571
91 5U83 ZN8 4.28571
92 1J78 OLA 4.28571
93 5WIU AQD 4.28571
94 3QUZ QUV 4.28571
95 5OSW DIU 4.28571
96 3UUA 0CZ 4.28571
97 1PZG A3D 4.28571
98 3RMK BML 4.28571
99 4MGD 27N 4.28571
100 4TV1 36M 4.28571
101 3FAL LO2 4.28571
102 4WVO 3UZ 4.28571
103 5ZKC 3C0 4.28571
104 3E2M E2M 4.32432
105 6FS8 E4Z 4.39024
106 3TL1 JRO 4.40252
107 1N8V BDD 4.46429
108 1SBR VIB 4.5
109 1XZ3 ICF 4.5977
110 3RUG DB6 4.7619
111 4OGQ 2WD 4.7619
112 4OGQ 7PH 4.7619
113 4QGE 35O 4.7619
114 2ZCQ B65 4.7619
115 1M2Z BOG 4.7619
116 5WZE PRO 4.7619
117 1H5R THM 4.7619
118 3KFC 61X 4.7619
119 1H5T TYD 4.7619
120 4BNU 9KQ 4.7619
121 4WGF HX2 4.87805
122 3RET PYR 4.9505
123 3RET SAL 4.9505
124 3O01 DXC 5.2381
125 3HP9 CF1 5.2381
126 6CB2 OLC 5.2381
127 2Z7I 742 5.2381
128 3B9Z CO2 5.2381
129 2WSA 646 5.2381
130 2WSA MYA 5.2381
131 6EOP F15 5.2381
132 5AZC PGT 5.2381
133 3KDU NKS 5.2381
134 1M5B BN1 5.2381
135 3CEV ARG 5.2381
136 3OJI PYV 5.29101
137 5IUY BOG 5.29801
138 3WFD AXO 5.47945
139 2YLD CMO 5.51181
140 3HUJ AGH 5.71429
141 4F06 PHB 5.71429
142 3VRV YSD 5.71429
143 2BHW NEX 5.71429
144 1Y7P RIP 5.8296
145 4URX FK1 5.94595
146 5W7B MYR 6.19048
147 4Q0A 4OA 6.19048
148 3KDJ A8S 6.19048
149 4MLN ODV 6.19048
150 2HZL PYR 6.19048
151 5C1M OLC 6.4
152 5C1M CLR 6.4
153 5C1M 4VO 6.4
154 5CHR 4NC 6.56934
155 6BVI EC4 6.58683
156 6BVM EBV 6.58683
157 6BVL EBY 6.58683
158 6BVK EAV 6.58683
159 6BVJ EAS 6.58683
160 3KU0 ADE 6.66667
161 1M2T ADE 6.66667
162 5OLK DTP 6.66667
163 4E70 N7I 6.66667
164 2YPO PHE 6.66667
165 1XSE NDP 7.11864
166 1ZPD CIT 7.14286
167 5U97 PIT 7.14286
168 5L92 C0R 7.14286
169 5CX6 CDP 7.14286
170 4P25 FUC GAL NAG FUC 7.14286
171 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 7.14286
172 2A1L PCW 7.14286
173 2UW1 GVM 7.61905
174 1Q19 SSC 7.61905
175 4LBP 1WG 8
176 5LX9 OLB 8.09524
177 4S1B 2BA 8.09524
178 2D5Z L35 8.21918
179 1RV1 IMZ 8.23529
180 5W97 CHD 8.47458
181 5Z84 CHD 8.47458
182 5ZCO CHD 8.47458
183 2DYR PGV 8.47458
184 5M36 9SZ 8.57143
185 5M37 9SZ 8.57143
186 5EXA 5SO 8.57143
187 1HBK MYR 8.98876
188 1HBK COA 8.98876
189 3E8T UQ8 9.04762
190 4OB6 S2T 9.04762
191 2C78 PUL 9.04762
192 2CIX CEJ 9.04762
193 2Q8G AZX 9.04762
194 1YKD CMP 9.04762
195 3T6E UQ9 9.04762
196 3T6E MQ9 9.04762
197 2PA4 UPG 10
198 4L80 OXL 10
199 2Z77 NCA 10.0719
200 1T0S BML 10.4762
201 4G8R 96P 10.4762
202 4DO1 ANN 10.4762
203 2YB9 HA0 10.4762
204 6MVU K4V 10.9524
205 3KAL HGS 10.9524
206 1Y4Z PCI 10.9524
207 2VPY PCI 11.2821
208 3ZPG 5GP 11.4286
209 4F4S EFO 11.8421
210 4YDQ ANP 11.9048
211 4YDQ HFG 11.9048
212 3N7S 3N7 12.5
213 5TIV A3P 13.3333
214 5LWY OLB 14.2857
215 2Y69 CHD 14.4737
216 3V1S 0LH 14.7619
217 1N20 3AG 15.2381
218 1MID LAP 15.3846
219 3LSJ PLM COA 15.7143
220 3LSJ COA PLM 15.7143
221 4JX1 CAH 16.1905
222 5MWE TCE 18.5714
223 3AQT RCO 18.5714
224 1ZEI CRS 18.8679
225 2OBD PCW 19.0476
226 4BIX ADP 19.0476
227 2E3N 6CM 19.0476
228 1L0I PSR 24.359
Pocket No.: 2; Query (leader) PDB : 2UXI; Ligand: G50; Similar sites found with APoc: 51
This union binding pocket(no: 2) in the query (biounit: 2uxi.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5V13 JH3 None
2 1UVC STE None
3 1FK5 OLA None
4 1JAY F42 None
5 2OKL BB2 1.08108
6 1MRH FMC 1.42857
7 3GUZ PAF 1.70455
8 5UGW GSH 1.71429
9 4XU6 TDA 1.90476
10 5DKK FMN 2.06897
11 2F2G HMH 2.38095
12 6EQS BV8 2.38095
13 1LQY BB2 2.71739
14 5XVH TLA 2.85714
15 2VTD LKM 3.33333
16 3GN8 DEX 3.33333
17 5UFS 1TA 3.33333
18 2IOY RIP 3.33333
19 4UDB CV7 3.33333
20 5A8E XTK 3.33333
21 5ZYN FMN 3.80952
22 3WCZ CIT 3.80952
23 3Q8U ADP 3.82166
24 2PSJ CEI 4.7619
25 4P6X HCY 4.7619
26 6DWI HD4 4.7619
27 3MDV CL6 4.7619
28 3BQD DAY 4.7619
29 3L0E G58 4.7619
30 6CGN DA 5.2381
31 3T58 FAD 5.2381
32 1RL4 BL5 5.31915
33 6BJO DUY 5.6
34 4DDY DN6 5.71429
35 3NB0 G6P 5.71429
36 4NE2 SH2 6.19048
37 5E7V M7E 6.19048
38 6A0S NDP 7.14286
39 4KIL 1R5 7.14286
40 2D5X L35 7.53425
41 5NKB 8ZT 8.09524
42 5ZCO TGL 8.47458
43 2DYR TGL 8.47458
44 2DYS TGL 8.47458
45 5Z84 TGL 8.47458
46 3R1V AZB 9.44882
47 5XXH E0D 9.77444
48 1XVB BHL 12.381
49 5KAU RHQ 12.7273
50 1VJ7 GPX 15.2381
51 6GMN F4E 25
Pocket No.: 3; Query (leader) PDB : 2UXI; Ligand: G50; Similar sites found with APoc: 35
This union binding pocket(no: 3) in the query (biounit: 2uxi.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3V2Q PLM None
2 6BR8 PGV None
3 3BRN SRO None
4 6FWH 5LD 1.01523
5 3RWP ABQ 1.90476
6 3R9V DXC 2.38095
7 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.85714
8 4C2V YJA 2.85714
9 5L7G 6QE 3.33333
10 4IGH ORO 3.80952
11 4IGH FMN 3.80952
12 4IGH 1EA 3.80952
13 1TO9 HMH 3.80952
14 5FPN KYD 3.80952
15 3NJQ NJQ 4.14508
16 4V3I ASP LEU THR ARG PRO 4.28571
17 4IA6 EIC 4.7619
18 3OTH CLJ 4.7619
19 1WKM MET 5.2381
20 3ZQE DXC 5.2381
21 2OZ5 7XY 5.2381
22 5OCM 9RH 5.71429
23 6AP6 TLF 5.71429
24 2AX9 BHM 5.71429
25 5HCN DAO 6.19048
26 5C9J DAO 6.19048
27 4ZBR DIF 6.66667
28 4ZBR NPS 6.66667
29 3E81 SLB 7.31707
30 6AP8 BNY 7.61905
31 2Q6B HR2 8.09524
32 1N13 AG2 10.6195
33 2QQD AG2 10.7143
34 2QQC AG2 10.7143
35 2QYK NPV 15.7143
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